(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one

C31H31F2N5O3 — CID 137249423

About (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one

(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 137249423) has the molecular formula C31H31F2N5O3 and a molecular weight of 559.62 g/mol. Its IUPAC name is (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 137249423
• Molecular Formula: C31H31F2N5O3
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
• SMILES: C[C@H]1c2c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@H]1O
• InChI: InChI=1S/C31H31F2N5O3/c1-19-25-26(20-14-16-37(17-15-20)24-13-12-23(18-34-24)41-31(32)33)36-38(29(25)35-30(40)28(19)39)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-20,27-28,31,39H,14-17H2,1H3,(H,35,40)/t19-,28-/m0/s1
• InChIKey: JFMBBWGEJKQWNE-VKGTZQKMSA-N
• XLogP: 5.32
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?

The IUPAC name of (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (CID 137249423) is (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one.

What is the SMILES notation for (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?

The canonical SMILES for (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is C[C@H]1c2c(C3CCN(c4ccc(OC(F)F)cn4)CC3)nn(C(c3ccccc3)c3ccccc3)c2NC(=O)[C@H]1O.

What is the InChIKey of (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?

The InChIKey is JFMBBWGEJKQWNE-VKGTZQKMSA-N. The full InChI is InChI=1S/C31H31F2N5O3/c1-19-25-26(20-14-16-37(17-15-20)24-13-12-23(18-34-24)41-31(32)33)36-38(29(25)35-30(40)28(19)39)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-20,27-28,31,39H,14-17H2,1H3,(H,35,40)/t19-,28-/m0/s1.

What are the key properties of (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one?

(4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 559.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-benzhydryl-3-[1-[5-(difluoromethoxy)-2-pyridinyl]piperidin-4-yl]-5-hydroxy-4-methyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 137249423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).